EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77003KI5VJ
EPA CompTox	DTXSID2020391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77003KI5VJ

EPA CompTox

DTXSID2020391


InChI Key	SPANOECCGNXGNR-UHFFFAOYSA-N
Smiles	CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl
InChI	InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3

InChI Key

SPANOECCGNXGNR-UHFFFAOYSA-N

Smiles

CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl

InChI

InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3

Property Name	Value
Molecular Formula	C10H17Cl2NOS
Molecular Weight	269.04
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H17Cl2NOS

Molecular Weight

269.04

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2303-16-4
NORMAN SUSDAT
FDA SRS	77003KI5VJ
PubChem	28700
ChemSpider	26694.0

Resources

Reference

CAS NUMBER

2303-16-4

NORMAN SUSDAT

FDA SRS

77003KI5VJ

PubChem

28700

ChemSpider

26694.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIALLATE

Structure

Physicochemical Descriptors

Cross References